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PubMed code 17948981

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19077
PNG
((5S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-5-[(2S)-...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)\C=C\c2cccnc2)C(=O)N[C@@H](CCCC(O)=O)C(=O)NC2(CCCCC2)C(N)=O)cc1 |r|
Show InChI InChI=1S/C43H54N8O8/c1-29-11-3-4-13-33(29)50-42(59)47-32-20-17-30(18-21-32)27-37(53)48-34(14-5-8-26-46-36(52)22-19-31-12-10-25-45-28-31)39(56)49-35(15-9-16-38(54)55)40(57)51-43(41(44)58)23-6-2-7-24-43/h3-4,10-13,17-22,25,28,34-35H,2,5-9,14-16,23-24,26-27H2,1H3,(H2,44,58)(H,46,52)(H,48,53)(H,49,56)(H,51,57)(H,54,55)(H2,47,50,59)/b22-19+/t34-,35-/m0/s1
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n/an/a 0.0372n/an/an/an/a7.537



University of California at Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...

J Med Chem 50: 5863-5867 (2007)


Article DOI: 10.1021/jm070790o
BindingDB Entry DOI: 10.7270/Q29W0CRS
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19081
PNG
((5S)-5-[(2S)-2-{1-[4-(1H-1,3-benzodiazol-2-ylamino...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)Cc1ccc(Nc2nc3ccccc3[nH]2)cc1 |r|
Show InChI InChI=1S/C42H51N9O7/c43-40(58)42(22-5-1-6-23-42)51-39(57)34(14-8-15-37(54)55)48-38(56)33(13-4-7-25-45-35(52)21-18-29-10-9-24-44-27-29)47-36(53)26-28-16-19-30(20-17-28)46-41-49-31-11-2-3-12-32(31)50-41/h2-3,9-12,16-21,24,27,33-34H,1,4-8,13-15,22-23,25-26H2,(H2,43,58)(H,45,52)(H,47,53)(H,48,56)(H,51,57)(H,54,55)(H2,46,49,50)/b21-18+/t33-,34-/m0/s1
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n/an/a 0.305n/an/an/an/a7.537



University of California at Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...

J Med Chem 50: 5863-5867 (2007)


Article DOI: 10.1021/jm070790o
BindingDB Entry DOI: 10.7270/Q29W0CRS
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19085
PNG
((5S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-5-[(2S)-...)
Show SMILES Cc1cccc2[nH]c(Nc3ccc(CC(=O)N[C@@H](CCCCNC(=O)C=Cc4cccnc4)C(=O)N[C@@H](CCCC(O)=O)C(=O)NC4(CCCCC4)C(N)=O)cc3)nc12 |r,w:25.24|
Show InChI InChI=1S/C43H53N9O7/c1-28-10-7-13-32-38(28)51-42(50-32)47-31-19-16-29(17-20-31)26-36(54)48-33(12-3-6-25-46-35(53)21-18-30-11-9-24-45-27-30)39(57)49-34(14-8-15-37(55)56)40(58)52-43(41(44)59)22-4-2-5-23-43/h7,9-11,13,16-21,24,27,33-34H,2-6,8,12,14-15,22-23,25-26H2,1H3,(H2,44,59)(H,46,53)(H,48,54)(H,49,57)(H,52,58)(H,55,56)(H2,47,50,51)/t33-,34-/m0/s1
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n/an/a 27.5n/an/an/an/a7.537



University of California at Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...

J Med Chem 50: 5863-5867 (2007)


Article DOI: 10.1021/jm070790o
BindingDB Entry DOI: 10.7270/Q29W0CRS
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19078
PNG
((5S)-5-[(2S)-2-{[3-(1H-1,3-benzodiazol-2-ylamino)p...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)c1cccc(Nc2nc3ccccc3[nH]2)c1 |r|
Show InChI InChI=1S/C41H49N9O7/c42-39(57)41(21-5-1-6-22-41)50-38(56)33(17-9-18-35(52)53)47-37(55)32(16-4-7-24-44-34(51)20-19-27-11-10-23-43-26-27)46-36(54)28-12-8-13-29(25-28)45-40-48-30-14-2-3-15-31(30)49-40/h2-3,8,10-15,19-20,23,25-26,32-33H,1,4-7,9,16-18,21-22,24H2,(H2,42,57)(H,44,51)(H,46,54)(H,47,55)(H,50,56)(H,52,53)(H2,45,48,49)/b20-19+/t32-,33-/m0/s1
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n/an/a 186n/an/an/an/a7.537



University of California at Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...

J Med Chem 50: 5863-5867 (2007)


Article DOI: 10.1021/jm070790o
BindingDB Entry DOI: 10.7270/Q29W0CRS
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19080
PNG
((5S)-5-[(2S)-2-(1-{4-[(5-bromo-1H-1,3-benzodiazol-...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CCCCNC(=O)C=Cc1cccnc1)NC(=O)Cc1ccc(Nc2nc3ccc(Br)cc3[nH]2)cc1 |r,w:30.30|
Show InChI InChI=1S/C42H50BrN9O7/c43-29-15-18-31-34(25-29)51-41(50-31)47-30-16-12-27(13-17-30)24-36(54)48-32(9-2-5-23-46-35(53)19-14-28-8-7-22-45-26-28)38(57)49-33(10-6-11-37(55)56)39(58)52-42(40(44)59)20-3-1-4-21-42/h7-8,12-19,22,25-26,32-33H,1-6,9-11,20-21,23-24H2,(H2,44,59)(H,46,53)(H,48,54)(H,49,57)(H,52,58)(H,55,56)(H2,47,50,51)/t32-,33-/m0/s1
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n/an/a 340n/an/an/an/a7.537



University of California at Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...

J Med Chem 50: 5863-5867 (2007)


Article DOI: 10.1021/jm070790o
BindingDB Entry DOI: 10.7270/Q29W0CRS
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19082
PNG
((5S)-5-[(2S)-2-{3-[4-(1H-1,3-benzodiazol-2-ylamino...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)CCc1ccc(Nc2nc3ccccc3[nH]2)cc1 |r|
Show InChI InChI=1S/C43H53N9O7/c44-41(59)43(24-5-1-6-25-43)52-40(58)35(14-8-15-38(55)56)49-39(57)34(13-4-7-27-46-36(53)22-19-30-10-9-26-45-28-30)48-37(54)23-18-29-16-20-31(21-17-29)47-42-50-32-11-2-3-12-33(32)51-42/h2-3,9-12,16-17,19-22,26,28,34-35H,1,4-8,13-15,18,23-25,27H2,(H2,44,59)(H,46,53)(H,48,54)(H,49,57)(H,52,58)(H,55,56)(H2,47,50,51)/b22-19+/t34-,35-/m0/s1
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n/an/a 344n/an/an/an/a7.537



University of California at Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...

J Med Chem 50: 5863-5867 (2007)


Article DOI: 10.1021/jm070790o
BindingDB Entry DOI: 10.7270/Q29W0CRS
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19086
PNG
((5S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-5-[(2S)-...)
Show SMILES Cc1ccccc1Nc1nc2ccc(cc2[nH]1)C(=O)N[C@@H](CCCCNC(=O)C=Cc1cccnc1)C(=O)N[C@@H](CCCC(O)=O)C(=O)NC1(CCCCC1)C(N)=O |r,w:28.30|
Show InChI InChI=1S/C42H51N9O7/c1-27-11-3-4-13-30(27)48-41-49-31-19-18-29(25-34(31)50-41)37(55)46-32(14-5-8-24-45-35(52)20-17-28-12-10-23-44-26-28)38(56)47-33(15-9-16-36(53)54)39(57)51-42(40(43)58)21-6-2-7-22-42/h3-4,10-13,17-20,23,25-26,32-33H,2,5-9,14-16,21-22,24H2,1H3,(H2,43,58)(H,45,52)(H,46,55)(H,47,56)(H,51,57)(H,53,54)(H2,48,49,50)/t32-,33-/m0/s1
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n/an/a 379n/an/an/an/a7.537



University of California at Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...

J Med Chem 50: 5863-5867 (2007)


Article DOI: 10.1021/jm070790o
BindingDB Entry DOI: 10.7270/Q29W0CRS
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19083
PNG
((5S)-5-[(2S)-2-{[4-(1H-1,3-benzodiazol-2-ylamino)p...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)c1ccc(Nc2nc3ccccc3[nH]2)cc1 |r|
Show InChI InChI=1S/C41H49N9O7/c42-39(57)41(22-5-1-6-23-41)50-38(56)33(14-8-15-35(52)53)47-37(55)32(13-4-7-25-44-34(51)21-16-27-10-9-24-43-26-27)46-36(54)28-17-19-29(20-18-28)45-40-48-30-11-2-3-12-31(30)49-40/h2-3,9-12,16-21,24,26,32-33H,1,4-8,13-15,22-23,25H2,(H2,42,57)(H,44,51)(H,46,54)(H,47,55)(H,50,56)(H,52,53)(H2,45,48,49)/b21-16+/t32-,33-/m0/s1
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n/an/a 420n/an/an/an/a7.537



University of California at Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...

J Med Chem 50: 5863-5867 (2007)


Article DOI: 10.1021/jm070790o
BindingDB Entry DOI: 10.7270/Q29W0CRS
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19079
PNG
((5S)-5-[(2S)-2-{2-[4-(1H-1,3-benzodiazol-2-ylamino...)
Show SMILES CC(C(=O)N[C@@H](CCCCNC(=O)\C=C\c1cccnc1)C(=O)N[C@@H](CCCC(O)=O)C(=O)NC1(CCCCC1)C(N)=O)c1ccc(Nc2nc3ccccc3[nH]2)cc1 |r|
Show InChI InChI=1S/C43H53N9O7/c1-28(30-18-20-31(21-19-30)47-42-50-32-12-3-4-13-33(32)51-42)38(56)48-34(14-5-8-26-46-36(53)22-17-29-11-10-25-45-27-29)39(57)49-35(15-9-16-37(54)55)40(58)52-43(41(44)59)23-6-2-7-24-43/h3-4,10-13,17-22,25,27-28,34-35H,2,5-9,14-16,23-24,26H2,1H3,(H2,44,59)(H,46,53)(H,48,56)(H,49,57)(H,52,58)(H,54,55)(H2,47,50,51)/b22-17+/t28?,34-,35-/m0/s1
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n/an/a 444n/an/an/an/a7.537



University of California at Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...

J Med Chem 50: 5863-5867 (2007)


Article DOI: 10.1021/jm070790o
BindingDB Entry DOI: 10.7270/Q29W0CRS
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19084
PNG
((5S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-5-[(2S)-...)
Show SMILES Cc1cccc2[nH]c(Nc3ccc(cc3)C(=O)N[C@@H](CCCCNC(=O)C=Cc3cccnc3)C(=O)N[C@@H](CCCC(O)=O)C(=O)NC3(CCCCC3)C(N)=O)nc12 |r,w:26.26|
Show InChI InChI=1S/C42H51N9O7/c1-27-10-7-13-31-36(27)50-41(49-31)46-30-19-17-29(18-20-30)37(55)47-32(12-3-6-25-45-34(52)21-16-28-11-9-24-44-26-28)38(56)48-33(14-8-15-35(53)54)39(57)51-42(40(43)58)22-4-2-5-23-42/h7,9-11,13,16-21,24,26,32-33H,2-6,8,12,14-15,22-23,25H2,1H3,(H2,43,58)(H,45,52)(H,47,55)(H,48,56)(H,51,57)(H,53,54)(H2,46,49,50)/t32-,33-/m0/s1
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n/an/a 655n/an/an/an/a7.537



University of California at Davis



Assay Description
Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...

J Med Chem 50: 5863-5867 (2007)


Article DOI: 10.1021/jm070790o
BindingDB Entry DOI: 10.7270/Q29W0CRS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%